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CHEBI:212295 - HA-2-91

ChEBI IDCHEBI:212295
ChEBI NameHA-2-91
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H63NO15
Net Charge0
Average Mass785.925
Monoisotopic Mass785.41977
SMILESCCCCC1C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2OC(O)(CC(O)CC(O)CC(O)CC(O)C(C)C(=O)O1)CC(O)C2C(=O)O
InChIInChI=1S/C39H63NO15/c1-4-5-13-27-14-11-9-7-6-8-10-12-15-28(54-38-35(47)33(40)34(46)23(3)52-38)19-31-32(36(48)49)30(45)21-39(51,55-31)20-26(43)17-24(41)16-25(42)18-29(44)22(2)37(50)53-27/h6-12,15,22-35,38,41-47,51H,4-5,13-14,16-21,40H2,1-3H3,(H,48,49)/b7-6+,10-8+,11-9+,15-12+/t22?,23-,24?,25?,26?,27?,28?,29?,30?,31?,32?,33+,34-,35+,38+,39?/m1/s1
InChIKeyIECBDTINUXJVAO-CNJFCVMCSA-N
Species of MetaboliteComponentSourceComments
Streptomyces arenae (ncbitaxon:29301) - DOI (10.5281/zenodo.3541348)
ChEBI Ontology
Outgoing Relation(s)
HA-2-91 (CHEBI:212295) is a aminoglycoside (CHEBI:47779)
IUPAC Name 
(15E,17E,19E,21E)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butyl-1,3,5,7,9,27-hexahydroxy-10-methyl-11-oxo-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid